[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-nitro-2-(trifluoromethyl)phenoxy]oxan-2-yl]methyl acetate

C21H22F3NO12 — CID 15678918

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-nitro-2-(trifluoromethyl)phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H22F3NO12/c1-9(26)32-8-16-17(33-10(2)27)18(34-11(3)28)19(35-12(4)29)20(37-16)36-15-6-5-13(25(30)31)7-14(15)21(22,23)24/h5-7,16-20H,8H2,1-4H3/t16-,17+,18+,19-,20-/m1/s1
InChIKeyMIADAIWMBXOADW-LCWAXJCOSA-N
MW537.40 g/mol
LogP2.08
Rot. Bonds8

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-nitro-2-(trifluoromethyl)phenoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-nitro-2-(trifluoromethyl)phenoxy]oxan-2-yl]methyl acetate (PubChem CID 15678918) has the molecular formula C21H22F3NO12 and a molecular weight of 537.40 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-nitro-2-(trifluoromethyl)phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-nitro-2-(trifluoromethyl)phenoxy]oxan-2-yl]methyl acetate
PubChem CID15678918
Molecular FormulaC21H22F3NO12
Molecular Weight537.40 g/mol
Exact Mass537.11
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-nitro-2-(trifluoromethyl)phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H22F3NO12/c1-9(26)32-8-16-17(33-10(2)27)18(34-11(3)28)19(35-12(4)29)20(37-16)36-15-6-5-13(25(30)31)7-14(15)21(22,23)24/h5-7,16-20H,8H2,1-4H3/t16-,17+,18+,19-,20-/m1/s1
InChIKeyMIADAIWMBXOADW-LCWAXJCOSA-N
XLogP2.08
TPSA166.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.40
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-nitro-2-(trifluoromethyl)phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-nitro-2-(trifluoromethyl)phenoxy]oxan-2-yl]methyl acetate (CID 15678918) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-nitro-2-(trifluoromethyl)phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-nitro-2-(trifluoromethyl)phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-nitro-2-(trifluoromethyl)phenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-nitro-2-(trifluoromethyl)phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is MIADAIWMBXOADW-LCWAXJCOSA-N. The full InChI is InChI=1S/C21H22F3NO12/c1-9(26)32-8-16-17(33-10(2)27)18(34-11(3)28)19(35-12(4)29)20(37-16)36-15-6-5-13(25(30)31)7-14(15)21(22,23)24/h5-7,16-20H,8H2,1-4H3/t16-,17+,18+,19-,20-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-nitro-2-(trifluoromethyl)phenoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-nitro-2-(trifluoromethyl)phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 537.40 g/mol, XLogP of 2.08, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-nitro-2-(trifluoromethyl)phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 15678918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).